tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate

C34H43BrN8O3 — CID 166347328

IUPACtert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc(C(=O)N(Cc2cccc(Br)c2)Cc2ccnn2C)c(-n2cc(CN3[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]3C)nn2)c1
InChIInChI=1S/C34H43BrN8O3/c1-23-11-12-30(32(44)40(22-29-13-14-36-39(29)7)19-26-9-8-10-27(35)16-26)31(15-23)43-21-28(37-38-43)20-42-24(2)17-41(18-25(42)3)33(45)46-34(4,5)6/h8-16,21,24-25H,17-20,22H2,1-7H3/t24-,25+
InChIKeyBMBMGNWQGSUFKW-PLQXJYEYSA-N
MW691.68 g/mol
LogP5.74
Rot. Bonds8

About tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 166347328) has the molecular formula C34H43BrN8O3 and a molecular weight of 691.68 g/mol. Its IUPAC name is tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID166347328
Molecular FormulaC34H43BrN8O3
Molecular Weight691.68 g/mol
Exact Mass690.26
IUPAC Nametert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc(C(=O)N(Cc2cccc(Br)c2)Cc2ccnn2C)c(-n2cc(CN3[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]3C)nn2)c1
InChIInChI=1S/C34H43BrN8O3/c1-23-11-12-30(32(44)40(22-29-13-14-36-39(29)7)19-26-9-8-10-27(35)16-26)31(15-23)43-21-28(37-38-43)20-42-24(2)17-41(18-25(42)3)33(45)46-34(4,5)6/h8-16,21,24-25H,17-20,22H2,1-7H3/t24-,25+
InChIKeyBMBMGNWQGSUFKW-PLQXJYEYSA-N
XLogP5.74
TPSA101.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.68
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S,5R)-4-[[1-[2-[[4-(4-fluorophenyl)cyclohex-3-en-1-yl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 166352996
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
[(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone
CID 166346685
tert-butyl 2-[4-[(3R,5S)-4-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]phenyl]-2-methylpropanoate
CID 167866694
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
1-bromo-3-methylbenzene;tert-butyl morpholine-4-carboxylate
CID 171499341
tert-butyl 4-[2-[1-[2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-5-methylphenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate
CID 166343990
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate (CID 166347328) is tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate is Cc1ccc(C(=O)N(Cc2cccc(Br)c2)Cc2ccnn2C)c(-n2cc(CN3[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]3C)nn2)c1.
What is the InChIKey of tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is BMBMGNWQGSUFKW-PLQXJYEYSA-N. The full InChI is InChI=1S/C34H43BrN8O3/c1-23-11-12-30(32(44)40(22-29-13-14-36-39(29)7)19-26-9-8-10-27(35)16-26)31(15-23)43-21-28(37-38-43)20-42-24(2)17-41(18-25(42)3)33(45)46-34(4,5)6/h8-16,21,24-25H,17-20,22H2,1-7H3/t24-,25+.
What are the key properties of tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 691.68 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-4-[[1-[2-[(3-bromophenyl)methyl-[(2-methylpyrazol-3-yl)methyl]carbamoyl]-5-methylphenyl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166347328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).